Coordination properties of 2-aminocyclopentene-1-dithiocarboxilic acid to transition metal ions as studied by ab initio calculations Abstract The question of the (N,S) vs. (S,S) coordination mode on M · (ACDA)2 complexes (ACDA=2-aminocyclopentene-1-dithiocarboxylic acid, M=Ni2+, Pd2+, Pt2+) was assessed through an extensive ab initio study, using the hybrid B3LYP density functional approach. The (S,S) coordination was found…
C—H···O hydrogen bonds in liquid cyclohexanone revealed by the νCO splitting and the νC–H blue shift Abstract The presence of C-H… O hydrogen bonds in liquid cyclohexanone is concluded from a combined theoretical and vibrational spectroscopic study. The two bands present in the nuC=O region, clearly observed in the Raman spectrum, are assigned to ‘free’…
Interactions of omeprazole and precursors with b-cyclodextrin host molecules Abstract β-Cyclodextrin (β-CD) was mixed with omeprazoleand some of its precursors in aqueous or water/ethanol solutions, and theresulting crystalline products have been characterized by elemental analysis,thermogravimetry, powder X-ray diffraction (XRD), FTIR and 13C CP MAS NMRspectroscopy. In the case of2-chloromethyl-4-methoxy-3,5-dimethylpyridine…HCl, itwas found that the solid product…
Strong Experimental Evidence of C-H···O Hydrogen Bonds in Cyclopentanone: The Splitting of the C=O mode revisited Abstract The assignment of the splitting of the ν(CO) mode in cyclopentanone is reassessed through an extensive vibrational study, including temperature and solvent variation studies, isotopic substitution, and ab initio calculations of monomer and dimer structures and spectra. The…
Use of FTIR, FT-Raman and 13C-NMR Spectrsocopies for Identification of some Seaweed Phycocolloids Abstract Many seaweeds produce phycocolloids, stored in the cell wall. Members of the Rhodophyceae produce polysaccharides the main components of which are galactose (galactans)—agar and carrageenan. In addition, alginic acid is extracted from members of the Phaeophyceae. This is a binary polyuronide…
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